methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate

C53H57F2N5O10 — CID 159141970

About methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate

methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 159141970) has the molecular formula C53H57F2N5O10 and a molecular weight of 962.06 g/mol. Its IUPAC name is methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

• Compound Name: methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
• PubChem CID: 159141970
• Molecular Formula: C53H57F2N5O10
• Molecular Weight: 962.06 g/mol
• Exact Mass: 961.41
• IUPAC Name: methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
• SMILES: COC(=O)C(CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)Cc1c[nH]c2ccc(F)cc12.COC(=O)c1nc([C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)oc1-c1c[nH]c2ccc(F)cc12
• InChI: InChI=1S/C27H31FN2O5.C26H26FN3O5/c1-27(2,3)24(30-26(33)35-16-17-8-6-5-7-9-17)23(31)13-18(25(32)34-4)12-19-15-29-22-11-10-20(28)14-21(19)22;1-26(2,3)22(30-25(32)34-14-15-8-6-5-7-9-15)23-29-20(24(31)33-4)21(35-23)18-13-28-19-11-10-16(27)12-17(18)19/h5-11,14-15,18,24,29H,12-13,16H2,1-4H3,(H,30,33);5-13,22,28H,14H2,1-4H3,(H,30,32)/t18?,24-;22-/m11/s1
• InChIKey: KIEVUJTUZYHJDG-FOAGIWMXSA-N
• XLogP: 10.70
• TPSA: 203.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.06
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate?

The IUPAC name of methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate (CID 159141970) is methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate.

What is the SMILES notation for methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate?

The canonical SMILES for methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate is COC(=O)C(CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)Cc1c[nH]c2ccc(F)cc12.COC(=O)c1nc([C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)oc1-c1c[nH]c2ccc(F)cc12.

What is the InChIKey of methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate?

The InChIKey is KIEVUJTUZYHJDG-FOAGIWMXSA-N. The full InChI is InChI=1S/C27H31FN2O5.C26H26FN3O5/c1-27(2,3)24(30-26(33)35-16-17-8-6-5-7-9-17)23(31)13-18(25(32)34-4)12-19-15-29-22-11-10-20(28)14-21(19)22;1-26(2,3)22(30-25(32)34-14-15-8-6-5-7-9-15)23-29-20(24(31)33-4)21(35-23)18-13-28-19-11-10-16(27)12-17(18)19/h5-11,14-15,18,24,29H,12-13,16H2,1-4H3,(H,30,33);5-13,22,28H,14H2,1-4H3,(H,30,32)/t18?,24-;22-/m11/s1.

What are the key properties of methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate?

methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 962.06 g/mol, XLogP of 10.70, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 159141970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).